methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C15H15ClN4O2S — CID 1254215

IUPACmethyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(SC)nn2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN4O2S/c1-8-11(13(21)22-2)12(9-4-6-10(16)7-5-9)20-14(17-8)18-15(19-20)23-3/h4-7,12H,1-3H3,(H,17,18,19)/t12-/m1/s1
InChIKeyNGVACBZRHGJRNN-GFCCVEGCSA-N
MW350.83 g/mol
LogP3.12
Rot. Bonds3

About methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1254215) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID1254215
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC Namemethyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(SC)nn2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN4O2S/c1-8-11(13(21)22-2)12(9-4-6-10(16)7-5-9)20-14(17-8)18-15(19-20)23-3/h4-7,12H,1-3H3,(H,17,18,19)/t12-/m1/s1
InChIKeyNGVACBZRHGJRNN-GFCCVEGCSA-N
XLogP3.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842636
methyl (7R)-7-(3,4-dihydroxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136783678
7-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135633778
(7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824352
ethyl 7-(4-chlorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930719
methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135759563
methyl 7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2994533
ethyl 7-(3-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572864
methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136783716
methyl 5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135773755
ethyl (7S)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135878559
methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807065

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 1254215) is methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SC)nn2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NGVACBZRHGJRNN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-8-11(13(21)22-2)12(9-4-6-10(16)7-5-9)20-14(17-8)18-15(19-20)23-3/h4-7,12H,1-3H3,(H,17,18,19)/t12-/m1/s1.
What are the key properties of methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 350.83 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1254215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).